4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H20F5N9O — CID 121348264

IUPAC4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C24H20F5N9O/c1-11-2-5-15(31-8-11)23(12-3-4-12)16-17(30)35-18(36-19(16)37-21(23)39)14-9-38-20(32-10-33-38)13(34-14)6-7-22(25,26)24(27,28)29/h2,5,8-10,12H,3-4,6-7H2,1H3,(H3,30,35,36,37,39)
InChIKeyYCSHDNZHOLZUCA-UHFFFAOYSA-N
MW545.48 g/mol
LogP3.65
Rot. Bonds6

About 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348264) has the molecular formula C24H20F5N9O and a molecular weight of 545.48 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348264
Molecular FormulaC24H20F5N9O
Molecular Weight545.48 g/mol
Exact Mass545.17
IUPAC Name4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C24H20F5N9O/c1-11-2-5-15(31-8-11)23(12-3-4-12)16-17(30)35-18(36-19(16)37-21(23)39)14-9-38-20(32-10-33-38)13(34-14)6-7-22(25,26)24(27,28)29/h2,5,8-10,12H,3-4,6-7H2,1H3,(H3,30,35,36,37,39)
InChIKeyYCSHDNZHOLZUCA-UHFFFAOYSA-N
XLogP3.65
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348264) is 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ncnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1.
What is the InChIKey of 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YCSHDNZHOLZUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N9O/c1-11-2-5-15(31-8-11)23(12-3-4-12)16-17(30)35-18(36-19(16)37-21(23)39)14-9-38-20(32-10-33-38)13(34-14)6-7-22(25,26)24(27,28)29/h2,5,8-10,12H,3-4,6-7H2,1H3,(H3,30,35,36,37,39).
What are the key properties of 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 545.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-5-(5-methyl-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).